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ChemSpider 2D Image | Trimethyl[(2E)-4-phenyl-2-buten-1-yl]silane | C13H20Si

Trimethyl[(2E)-4-phenyl-2-buten-1-yl]silane

  • Molecular FormulaC13H20Si
  • Average mass204.383 Da
  • Monoisotopic mass204.133423 Da
  • ChemSpider ID8528341
  • Double-bond stereo - Double-bond stereo


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Benzene, [(2E)-4-(trimethylsilyl)-2-buten-1-yl]- [ACD/Index Name]
Trimethyl[(2E)-4-phenyl-2-buten-1-yl]silan [German] [ACD/IUPAC Name]
Trimethyl[(2E)-4-phenyl-2-buten-1-yl]silane [ACD/IUPAC Name]
Triméthyl[(2E)-4-phényl-2-butén-1-yl]silane [French] [ACD/IUPAC Name]
(4-PHENYL-2-BUTENYL)TRIMETHYLSILANE
1-PHENYL-4-TRIMETHYLSILYL-2-BUTENE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 270.7±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.8±3.0 kJ/mol
Flash Point: 104.1±17.5 °C
Index of Refraction: 1.490
Molar Refractivity: 67.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.31
ACD/LogD (pH 5.5): 4.93
ACD/BCF (pH 5.5): 3285.09
ACD/KOC (pH 5.5): 11448.25
ACD/LogD (pH 7.4): 4.93
ACD/BCF (pH 7.4): 3285.09
ACD/KOC (pH 7.4): 11448.25
Polar Surface Area: 0 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 26.1±3.0 dyne/cm
Molar Volume: 234.1±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0236  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.5805
       log Kow used: 5.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015429 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.093E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.68  (KowWin est)
  Log Kaw used:  0.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.504
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8330
   Biowin2 (Non-Linear Model)     :   0.9229
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6947  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4892  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1525
   Biowin6 (MITI Non-Linear Model):   0.0868
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0956
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.09 Pa (0.0232 mm Hg)
  Log Koa (Koawin est  ): 5.504
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.7E-007 
       Octanol/air (Koa) model:  7.83E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.5E-005 
       Mackay model           :  7.76E-005 
       Octanol/air (Koa) model:  6.27E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.6553 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  71.2553 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.016 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.801 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 5.63E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.322E+004
      Log Koc:  4.121 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.677 (BCF = 4756)
       log Kow used: 5.68 (estimated)

 Volatilization from Water:
    Henry LC:  0.0367 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.482  hours
    Half-Life from Model Lake :        136  hours   (5.668 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.71  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    71.06  percent
    Total to Air:               24.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0641          1.39         1000       
   Water     4.78            900          1000       
   Soil      52.7            1.8e+003     1000       
   Sediment  42.5            8.1e+003     0          
     Persistence Time: 1.52e+003 hr




                    

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